Abstract
Dynamics in ionic liquids (ILs) are mainly governed by Coulombic interactions and strong, long-lived hydrogen bonds (HBs). This molecular dynamics (MD) study focuses on carboxyl-functionalised imidazolium based ILs at a temperature of 400 K, using an explicit atom force field. HB dynamics play a crucial role in determining the arrangement of ions and the structure in the bulk phase of ILs. We investigated the abundance of the defined HBs formed between the constituent ions and their lifetimes in the bulk phase of these ILs. These HBs can form between ions bearing opposite charges or pairs of like-charged ions. HBs between pairs of cations, though less in number, are longer lived than other HBs. The HB lifetimes were observed to correspond to timescales ranging from a few picoseconds to hundreds of picoseconds. Each component is associated with a different physical process leading to their breaking and reformation. Abbreviations: IL: ionic liquid; HB: hydrogen bond; IR: infrared; VDoS: vibrational density of states; VACF: velocity autocorrelation function; MD: molecular dynamics; RDF: radial distribution function
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
